L-薄荷醇与辛酸作为疏水性低共熔溶剂的综合研究
Comprehensive Study of L-Menthol and Octanoic Acid as a Hydrophobic Eutectic Solvent
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中文总结 AI 辅助
本研究通过实验与分子动力学模拟结合，综合探究了L-薄荷醇与辛酸形成的疏水性低共熔溶剂在不同组成和温度下的物理化学、结构及动力学性质，揭示了组分间强且持久的氢键主导作用，为绿色溶剂应用提供分子层面见解。
中文摘要 AI 辅助
基于天然化合物的疏水性低共熔溶剂（HES）代表了传统溶剂的绿色替代品，具有广阔前景。在本工作中，我们采用实验与分子动力学模拟相结合的方法，研究了由L-薄荷醇和辛酸形成的低共熔溶剂（ES）的物理化学、结构和动力学性质。利用分子动力学模拟研究了从1:3到3:1的五个摩尔比组成，温度范围为15摄氏度至35摄氏度。在5摄氏度至35摄氏度的温度范围内进行的密度和粘度实验测量，与采用OPLS力场的分子动力学模拟结果互为补充。基于径向分布函数和Kirkwood-Buff积分的结构分析表明，混合物中的主要相互作用是L-薄荷醇与辛酸分子之间的氢键。动力学性质，包括自扩散系数和氢键寿命，表明两种组分之间的分子间氢键比同种分子之间的氢键更强且寿命更长。这些发现为薄荷醇基低共熔溶剂在绿色溶剂应用中的结构和传输性质提供了分子层面的见解。
英文摘要
Hydrophobic eutectic solvents (HES) based on natural compounds represent promising green alternatives to conventional solvents. In this work, we investigate the physicochemical, structural, and dynamical properties of an ES formed by L-menthol and octanoic acid using a combined experimental and molecular dynamics simulation approach. Five compositions with molar ratios from 1:3 to 3:1 were studied with molecular dynamics simulation in the temperature range 15 degrees C to 35 degrees C. Experimental measurements of density and viscosity in the temperature range from 5 degrees C to 35 degrees C were complemented with results obtained from MD simulations employing the OPLS force field. Structural analyses based on radial distribution functions and Kirkwood-Buff integrals reveal that the dominant interactions in the mixture are hydrogen bonds between L-menthol and octanoic acid molecules. Dynamic properties, including self-diffusion coefficients and hydrogen-bond lifetimes, indicate that intermolecular hydrogen bonds between the two components are stronger and longer-lived than bonds between identical species. These findings provide molecular-level insight into the structure and transport properties of menthol-based ESs relevant for green solvent applications.
